4860485 -OEChem-05221303563D 56 58 0 1 0 0 0 0 0999 V2000 1.7924 -1.5529 2.0946 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 2.2252 0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5108 -1.2367 -0.6552 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 3.3049 1.8145 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 1.9662 -1.0235 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8194 0.3432 -0.8412 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6257 -1.4870 0.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3972 -3.3090 -0.7223 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 0.5990 0.8704 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8330 0.1504 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5556 0.8140 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 1.9606 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 -0.4326 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 2.5629 -0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 -1.0395 1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3987 -0.8224 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3456 -1.0834 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 -0.7246 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 2.5879 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 3.8724 -1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5773 1.0937 -1.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 -2.0410 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 -1.6823 -1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 -2.3406 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2005 -2.6956 1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4930 2.7612 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5942 -3.5294 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1915 -4.0869 -1.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5381 2.2751 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5989 1.5472 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 0.7114 1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5429 2.4534 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2233 -0.8608 2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1662 -0.2248 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 3.7323 -2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 4.5999 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 4.3112 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7508 2.1115 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 1.1144 -2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5499 0.6373 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8543 -2.5431 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7998 -1.8825 -2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5782 -3.3431 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 -3.2498 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 -2.4029 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7121 2.4511 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4529 3.8557 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3749 -4.1502 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 -4.0461 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0353 -2.5828 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 -4.9945 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 -4.4133 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 -3.5080 -2.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 2.5369 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3248 1.2248 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7612 1.2599 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 16 2 0 0 0 0 4 19 2 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 25 1 0 0 0 0 8 24 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 17 22 1 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 4860485 > 0.8 > 4 17 19 24 18 11 20 1 6 3 15 9 13 2 12 22 5 23 16 21 10 7 8 14 > 38 1 -0.57 10 -0.12 11 0.21 12 -0.12 13 -0.14 14 -0.04 15 0.62 16 0.69 17 -0.15 18 -0.15 19 0.71 2 -0.43 20 0.14 21 0.3 22 -0.15 23 -0.15 24 0.1 25 0.3 26 0.42 27 0.37 28 0.37 29 -0.29 3 -0.57 30 -0.3 32 0.4 33 0.15 34 0.15 4 -0.57 41 0.15 42 0.15 5 -0.6 54 0.15 55 0.15 56 0.15 6 -0.47 7 -0.42 8 -0.84 9 0.42 > 6.4 > 10 1 1 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 cation 1 5 donor 1 8 cation 6 13 17 18 22 23 24 rings 6 5 9 10 11 12 14 rings 6 6 7 10 11 15 16 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 004A2A4500000004 > 89.9667 > 50.766 > 1100329 8 18410571765170726737 11578080 2 17773867774016825945 12293681 25 17488483900324972351 12553582 1 18266465493246757810 12788726 201 18411422834146272827 13140716 1 18339346509781925210 13583140 156 17459493090136595929 14251757 5 18412543198119494927 15131766 46 15288501961503293294 15210252 30 17103391227772219765 15297060 5 17842839911083961505 15484559 13 14790764798428389492 1813 80 17986398999299619430 20028762 73 18057593284137152927 20775438 99 17121370381821879447 22033318 11 17838654333059727267 23559900 14 18272930510439476376 23598288 3 18338812168405422943 238 59 17183336760248771266 25147074 1 18113894953726762042 34934 24 18261399923166292576 563151 97 17898865805440637556 59025328 239 17053545911439732807 70251023 43 18122907800568500643 7164475 11 18267024049390359565 7471813 234 18266737068381386046 > 573.98 9.54 5.22 1.61 1.57 0.14 0.01 4.03 2.21 -5.82 0.89 0.48 0.41 -2.61 > 1225.384 > 318.2 > 2 5 10 $$$$